Re: Angle in parameter file

From: Ajasja Ljubeti� (ajasja.ljubetic_at_gmail.com)
Date: Thu Oct 21 2010 - 07:13:17 CDT

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Hi,

You could try copying something from similar atoms in the force files.
Actually in CHARMM27 you have the line
CT1 CD OH1 55.000 110.50 ! From ASPP CT2-CD-OH1

Or run a QM minimization of your ligand (using HF6-31G*) and take the angles
from there.

Regards,
Ajasja

On Thu, Oct 21, 2010 at 13:08, Christian Jorgensen <
christian.jorgensen_at_merton.ox.ac.uk> wrote:

> Hi guys,
>
> I am trying to build a parameter file for my ligand based on a general
> parameter file. However, one entry is not included in the parameter file,
> CT1 CD OH1 angle. I have been looking for this tabulated value but
> alas.
> I would be grateful if anyone could direct me to a more comprehensive set
> of angle parameters.
>
> Christian
>
>

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